Phonon dispersion in aluminium arsenide and antimonide

The phonon dispersion curves for aluminium arsenide and antimonide have been investigated by using a deformation bond approximation model. The results obtained from this model are compared with the experimental values wherever it is available. Since there is no complete experimental phonon dispersion curves for AlAs, we could not compare our calculated results, but the results of AlSb have been compared with the inelastic neutron scattering measurements at 15 K. However, we compare the phonon frequencies of AlAs and AlSb at critical points of the Brillouin zone obtained by our calculations and Raman spectroscopy measurements. This model predicts the phonon modes satisfactorily in all the symmetry directions of the Brillouin zone (BZ). The spectrum has similar features as observed in other III–V compound semiconductors.     

Neutron scattering study of the ferroelectric phase transition of SbSI

The paraelectric-ferroelectric phase transition of SbSI has been studied using neutron scattering. Several low frequency phonon branches have been observed. In particular, it has been shown that the [100] and [010] transverse acoustic modes polarized along the [001] direction with the same symmetry as the soft mode, exhibit very anisotropic dispersion relations in reciprocal space. For large q values, an anomalous dispersion relation and a very large temperature dependence have been observed. All these effects are shown to be due to a coupling with a soft mode-central component entity. This entity was observed away from the zone center, but at the zone center, in contrast with the light scattering measurements, no well-defined soft mode response could be observed.     

High temperature Raman scattering and phase transition in EuAlO3

Polarized Raman spectra of EuAlO₃ have been obtained at various temperatures from 77–1500 K. Three phonon modes are observed to soften in frequency with increasing temperature. Discontinuity in the frequency temperature dependence appears at 1420 K. This result is consistent with a first order phase transition. Analysis of the Raman data shows evidence of a coupling between the soft mode of Bg(XY) symmetry and one mode of same symmetry.     

Coherence and spike death induced by bounded noise and delayed feedback in an excitable system

The first-principles total energy calculations with the generalised gradient approximation and the plane-wave pseudopotential method have been employed to investigate the structural, electronic and dynamical properties of Li₂TiO₃ (lithium titanate). The atomic structure is fully relaxed, and the structural parameters are found to differ by less than 1% from the experimental data. The indirect band-gap with 3.49 eV is predicted from the band structure calculations of this compound. The calculated phonon frequencies at the ??-point for the Raman-active and the infrared-active modes are presented and assigned. The phonon dispersion curves are also calculated along high symmetry lines in the Brillouin zone (BZ). Furthermore, the thermodynamic functions have been worked out using the corresponding phonon density of states, and the results indicate that they are in good agreement with available experimental values.     

Interplay of low-energy phonons and magnetic excitations in the Kondo insulator YbB12

Peculiarities in the lattice dynamics of the Kondo insulator Y bB(12) have been studied by inelastic neutron scattering. Selected phonon modes were traced above and below the temperature region (T ~ 50 K) where the gap opens in the electron density of states. The intensities of some low-energy modes exhibit an anomalous temperature dependence for q vectors close to the Brillouin zone boundary, suggesting a renormalization of the phonon eigenvectors. This effect is thought to arise from a coupling with magnetic excitations of the same symmetry, which exist at nearby energies. It is argued that this magnetovibrational coupling may in turn play a role in the steep temperature crossover existing in Y bB(12) between the low-temperature (Kondo insulator) and high-temperature (incoherent spin-fluctuation) regimes, which is rapidly suppressed by lighter Zr substitution.     

Nd:LuVO_4晶体的拉曼光谱研究

采用不同的几何配置测量了Nd:LuVO4晶体的室温拉曼光谱,根据群论对称性分类计算了该晶体的红外和拉曼活性振动模并与实验结果做了比较,指认了测定的特征谱线。测量并分析了Nd:LuVO4晶体A1g全对称类的高温拉曼光谱,讨论了拉曼频移随温度变化的关系,认为晶体的热膨胀是引起拉曼频移变化的主要原因。     

The Investigation of Plasmon-Longitudinal Optical Phonon Coupling and Surface Polariton Modes in Donor Doped GaAs-Al0.33Ga0.67As Multi Quantum Wells

Infrared Fourier transform spectroscopy has been used to investigate phonon, plasmon, surface polariton and plasma-longitudinal optical phonon coupling in highly donor doped multi quantum wells (GaAs/Al_0.33Ga_0.67As) and direct band gap n- type Al_XGa_1-XAs thin layer on GaAs substrate. Using different samples with different concentration of free carriers. The dispersion equation of coupling modes have been calculated by using the condition which the dielectric functions of samples are zero for longitudinal coupled modes and experimental papameters which have been obtained from the best fit p-polarized oblique incidence far infrared reflection spectra. In MQW samples, the free carriers confined to the well and carriers are quasi two dimensional. So, plasmon- LO phonon coupling occur in the well (GaAs). In n- type Al_XGa_1-XAs thin layer, the coupled modes consist of three branches of the high, intermediate and low frequency modes. Their frequencies depend on both concentration and alloy composition. To analyses the surface polariton modes we carry out attenuated total reflection (ATR) measurements. In order to support our assignment the magnetic field profiles and surface polariton dispersion curves have been calculated.     

Ab initio investigations of phonon anomalies and superconductivity in the rock-salt YS

The phonon spectrum, phonon linewidths and electron–phonon coupling parameter for YS have been calculated by using a first-principles scheme, based on the application of the plane-wave pseudopotential method, density functional theory, and a linear response technique. Our phonon results confirm the presence of anomalous features in the neutron-scattering spectrum for the longitudinal acoustic branch. It is shown that the electronic d-state effects are primarily responsible for the anomalous phonon behaviour. The calculated values of phonon linewidths along various symmetry directions are presented and discussed. The longitudinal acoustic phonon linewidth shows a maximum at the zone boundary L where the branch exhibits a pronounced dip. The calculated electron–phonon coupling parameter,?λ?= 0.52, compares very well with a previous empirical value of 0.56.     

Far Infrared Investigation of Plasmon-LO Phonon Coupling and Surface Polaritons Modes in Donor Doped Cd1-xHgxTe and CdTe Thin Layer on GaAs Substrate

Infrared Fourier transform spectroscopy has been used to investigate phonon and plasmon modes in Cd_1-xHg_xTe and CdTe thin layer on GaAs substrate. Attenuated total reflection (ATR) spectroscopy has been used to excite surface plasmon and phonon polaritons. The plasmon-LO phonon coupling modes in samples are studied by dispersion curve calculation for various carrier concentrations. There exist three branches of coupled modes in dispersion curve. For analysis of the far infrared polarized reflectivity spectra we employ the harmonic oscillator dielectiic function model and the Drude model for free carrier response. We find that the coupling modes dependent to the concentration of free carriers. Furthermore, the experimental data have been used to calculate carrier concentration, composition parameter, mobility of carrier, thickness of layer and gap energy.     

Phonon properties of CoSb2 single crystals

The phonon properties of CoSb(2) have been investigated by Raman scattering spectroscopy and lattice dynamics calculations. Sixteen out of eighteen Raman active modes predicted by factor-group analysis are experimentally observed and assigned. The calculated and measured phonon energies at the Γ point are in very good agreement. The temperature dependence of the A(g) symmetry modes is well represented by phonon-phonon interactions without contribution from any other phonon or electron related interactions.     

Coupling the methyl group in acetamide to phonons: a consistent view of tunnelling and lattice dynamics

Inelastic neutron spectra of acetamide-h5 and acetamide-h2 have been measured at different temperatures below 40K and with high energy resolution in the energy range up to 15 meV. A lattice dynamical model on the basis of atom-atom potentials and electric charges obtained from first principles calculations describes the spectra well if soft internal molecular modes are included. The model is used to reproduce the temperature dependence of the tunnelling transition of the methyl group. For this purpose the density of states is split into that of an isolated rotor in a static field and that of the phonon bath. The effects of the rotor-phonon coupling are evaluated in second order perturbation theory. The broadening of tunnelling lines comes out correctly when the atom atom potentials taken from literature are scaled down by 20%. To get the shift right the strength of the coupling to the lattice needed to be different for the A type symmetry state from that for the E type state. The coupling with the low frequency phonons appears to be very weak.     

Pressure-dependent dynamical properties of Zn-based II–VI semiconductors

The effect of pressure on optical phonons and polaron properties in ZnS, ZnSe, and ZnTe II–VI compound semiconductors has been investigated. The calculations are performed in the framework of ab initio pseudopotential approach based on the density functional perturbation theory. At zero pressure, a reasonable degree of agreement is generally found between our results and data available in the literature. It is found that when pressure is increased the phonon modes at Г in the Brillouin zone are shifted towards high energies. The pressure dependence of features such as Fröhlich coupling parameter, the Debye temperature of the longitudinal optical phonon frequency and the polaron effective mass showed that the polaron properties are sensitive to the pressure effect.     

Optical phonons in PbGa2S4 crystals

Raman scattering of light in a PbGa₂S₄ crystal is studied. The phonon spectrum of this crystal is calculated using factor group analysis for the first time. The number of active modes in the Raman spectrum, their symmetry, and the selection rules are determined. The modes observed in the Raman spectra are identified with the vibrations of the atoms comprising the crystal lattice of the PbGa₂S₄ compound.     

多原子半无限晶体中表面极化子的内部激发态

研究多原子半无限晶体中电子与表面光学(SO)声子耦合强,而与体纵光学(LO)声子耦合弱的极化子的激发态性质.采用线性组合算符和幺正变换方法导出与SO声子耦合强而与LO声子耦合弱情形下极化子的基态能量、第一内部激发态能量和激发能量.结果表明,多原子半无限晶体中与SO声子耦合强,而与LO声子耦合弱的极化子的基态能量、第一内部激发态能量不仅包含不同支LO声子和不同支SO声子与电子耦合的能量,而且也包含不同支SO声子之间相互作用贡献的附加能量.激发能量与体纵光学声子无关.     

Raman spectra of cadmium titanate

Polarized Raman spectra of CdTiO₃ single crystals are recorded for the first time over the frequency range 5 < ν < 1000 cm^?1 at temperatures of 10 to 1200 K. The emphasis was on the low-frequency range, where an anomalous temperature dependence of a few phonon modes was observed. At high temperatures, four phonon modes exhibiting a behavior typical of soft modes were found to exist. These phonon modes are assumed to restore the cubic symmetry of the lattice. Their extrapolated temperature dependences suggest that there exists a sequence of three hypothetical high-temperature phase transitions analogous to those observed in the genuine perovskite CaTiO₃. At temperatures below 78 K, the Raman spectrum exhibits new lines associated with polar distortions of the unit cell. At low frequencies, three lines are observed whose parameters exhibit an anomalous behavior typical of soft modes in a ferroelectric phase. Several different polar states are assumed to exist at low temperatures.     

Indirect exciton luminescense and Raman scattering in CdI2

Intrinsic luminescence and Raman scattering in 4HCdI₂ have been investigated at 2 K. Weak emission bands observed near the absorption edge are attributed to the phonon-assistes indirect exciton luminescence. Several new Raman lines are observed under resonant excitation in addition to known lines. The symmetry of the phonon modes associated with the indirect transitions as well as with Raman scattering is discussed.     

The quasi-confined optical phonons in wurtzite GaN/AlN multiple quantum wells

Within the framework of the dielectric-continuum model and Loudon's uniaxial crystal model, the equation of motion for p-polarization field in arbitrary wurtzite multilayer heterostructures are solved for the quasi-confined phonon (QC) modes. The polarization eigenvector, the dispersion relation, and the electron-QC interaction Fröhlich-like Hamiltonian are derived by using the transfer-matrix method. The dispersion relations and the electron-QC coupling strength are investigated for a wurtzite GaN/AlN single QW. The results show that there are infinite branches of dispersion curve with definite symmetry with respect to the center of the QW structure. The confinement of the quasi-confined phonons in the QW leads to a quantization of q_z,j characterized by an integer m that defines the order of corresponding quasi-confined modes. The QC modes are more dispersive for decreasing m. The QC modes display an interface behavior in the barrier and a confined behavior in the well. The symmetric modes have more contribution to electron-QC interaction than the antisymmetric modes. The strains have more effect on symmetry modes, and can be ignored for symmetry modes.     

Interface Optical Phonon Modes and Frohlich Electron-Phonon Interaction Hamiltonian in a Multi-shell Spherical Nanoheterosystem

Under dielectric continuum approximation, interface optical (IO) phonon modes and the Frohlich electron-IO phonon interaction Hamiltonian in a multi-shell spherical nanoheterosystem were derived and studied. Numericalcalculations on three-layer and four-layer CdS/HgS spherical nanoheterosystems have been performed. Results revealthat there are four IO phonon modes for the three-layer system and six IO phonon modes for the four-layer system.On each interface, there are two IO phonon modes, the frequency of one is between WTO,CdS and WLO,CdS, and that ofthe other is between WTO,HgS and WLO,HgS. With the increasing of quantum number l, the frequency of each IO modeapproaches one of the two frequency values of the single CdS/HgS heterostructure, and the potential for each IO modeis more and more localized at a certain interface, furthermore, the coupling between the electron-lO phonons becomes weaker.     

Propagating Optical Phonon Modes and Their Electron-Phonon Interaction Hamiltonians in Asymmetric Wurtzite Nitride Semiconductor Quantum Wells

Within the framework of the dielectric continuum model and Loudon's uniaxial crystal model, the properties of frequency dispersion of the propagating (PR) optical phonon modes and the coupling functions of electron-PR phonons interaction in an asymmetrical wurtzite quantum well (QW) are deduced and analyzed via the method of electrostatic potential expanding. Numerical calculation on an asymmetrical Al_0.25Ga_0.75 N/GaN/Al_0.15Ga_0.85N wurtzite QW were performed. The results reveal that there are infinite branches of PR phonon modes in the systems. The behaviors of frequency forbidden of PR modes in the asymmetric QWs have been clearly observed. The mathematical and physical origins for these features have been analyzed in depth. The PR optical phonon branches have been distinguished and labelled reasonably in terms of the oscillating properties of the PR modes in the well-layer material. Moreover, the amplitudes and frequency properties of the electron-PR modes coupling functions in the barrier and well materials have also been analyzed from both of the mathematical and physical viewpoints.     

Phonon Spectrum and Structural Transformations at High Pressures in Vanadyl IV Phthalocyanine Crystals

The Raman scattering spectra and crystalline structure of vanadyl IV phthalocyanine (VOPc) at normal and high pressures has been studied. According to the X-ray diffraction data, the initial microcrystalline powder represented a mixture of the triclinic α phase (79%) and the monoclinic β phase (21%) possessing P$$\bar {1}$$ and P21/c symmetry, respectively. Raman spectra of the two phases are similar, but the phonon modes of the β phase are shifted toward higher frequencies (energies). The pressure dependence of the spectra of the α phase has been determined and it is established that the interval of 2.3–3.4 GPa reveals reversible pressure-dependent variations: above 3 GPa, some phonon modes exhibit splitting and the coefficients of pressure-induced (baric) shift for almost all modes show a decrease. A high-pressure feature observed in the Raman spectra can be related to changes in intermolecular interactions in crystalline structure of the α phase. The pressure dependence of the α phase unit cell volume measured at pressures increasing up to 4 GPa is a smooth monotonic function that can be well described by the Murnaghan equation of state. The obtained data were used to calculate the Grüneisen parameters of VOPc phonon modes.